2,2,3,3,4,4,5,5-octafluoropentyl 3-(dibutylamino)propanoate

C16H25F8NO2 — CID 59012976

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H25F8NO2/c1-3-5-8-25(9-6-4-2)10-7-12(26)27-11-14(19,20)16(23,24)15(21,22)13(17)18/h13H,3-11H2,1-2H3
InChIKeyZEZDAYVWEJALOO-UHFFFAOYSA-N
MW415.37 g/mol
LogP4.99
Rot. Bonds14

About 2,2,3,3,4,4,5,5-octafluoropentyl 3-(dibutylamino)propanoate

2,2,3,3,4,4,5,5-octafluoropentyl 3-(dibutylamino)propanoate (PubChem CID 59012976) has the molecular formula C16H25F8NO2 and a molecular weight of 415.37 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 3-(dibutylamino)propanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl 3-(dibutylamino)propanoate
PubChem CID59012976
Molecular FormulaC16H25F8NO2
Molecular Weight415.37 g/mol
Exact Mass415.18
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H25F8NO2/c1-3-5-8-25(9-6-4-2)10-7-12(26)27-11-14(19,20)16(23,24)15(21,22)13(17)18/h13H,3-11H2,1-2H3
InChIKeyZEZDAYVWEJALOO-UHFFFAOYSA-N
XLogP4.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 3-(dibutylamino)propanoate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 3-(dibutylamino)propanoate (CID 59012976) is 2,2,3,3,4,4,5,5-octafluoropentyl 3-(dibutylamino)propanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 3-(dibutylamino)propanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 3-(dibutylamino)propanoate is CCCCN(CCCC)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl 3-(dibutylamino)propanoate?
The InChIKey is ZEZDAYVWEJALOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F8NO2/c1-3-5-8-25(9-6-4-2)10-7-12(26)27-11-14(19,20)16(23,24)15(21,22)13(17)18/h13H,3-11H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 3-(dibutylamino)propanoate?
2,2,3,3,4,4,5,5-octafluoropentyl 3-(dibutylamino)propanoate has a molecular weight of 415.37 g/mol, XLogP of 4.99, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl 3-(dibutylamino)propanoate is sourced from PubChem (CID 59012976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).